Crystallography Open Database

Information card for entry 7043647

Preview

Coordinates	7043647.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H38 B F25 Fe N4 O2 S
Calculated formula	C62 H38 B F25 Fe N4 O2 S
SMILES	c12ccccc1c1cccc3[n]1[Fe](C(=O)N3)(C#[O])([n]1ccccc1)([n]1ccccc1)[S]2C.c1(cc(cc(c1)C(F)(F)F)C(F)(F)F)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.c1(ccccc1)F
Title of publication	Substitution reactions of iron(ii) carbamoyl-thioether complexes related to mono-iron hydrogenase
Authors of publication	Xie, Zhu-Lin; Durgaprasad, Gummadi; Ali, Azim K.; Rose, Michael J.
Journal of publication	Dalton Trans.
Year of publication	2017
a	12.623 ± 0.0004 Å
b	13.1564 ± 0.0003 Å
c	19.216 ± 0.0004 Å
α	98.635 ± 0.002°
β	98.815 ± 0.002°
γ	99.964 ± 0.002°
Cell volume	3054.41 ± 0.14 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.079
Residual factor for significantly intense reflections	0.0524
Weighted residual factors for significantly intense reflections	0.1307
Weighted residual factors for all reflections included in the refinement	0.1429
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
198772 (current)	2017-07-18	cif/ Adding structures of 7043643, 7043644, 7043645, 7043646, 7043647, 7043648, 7043649, 7043650, 7043651 via cif-deposit CGI script.	7043647.cif